Cyanthiwigin D
| Internal ID | 57e354b6-3c15-4df9-bbd3-5e13666514c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S,3aR,4S,5aR,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-3,4,5,6,9,10,10a,10b-octahydrocyclohepta[e]indene-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-12(2)14-10-16(21)20(5)17(22)11-19(4)9-8-13(3)6-7-15(19)18(14)20/h8,10,12,15-18,21-22H,6-7,9,11H2,1-5H3/t15-,16+,17+,18-,19-,20+/m1/s1 |
| InChI Key | CVOCSQYDXAWTQO-YRIPFXIYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 150999-00-1 |
| Cyclohept(e)indene-3,4-diol, 3,3a,4,5,5a,6,9,10,10a,10b-decahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3S,3aR,4S,5aR,10aR,10bS)- |
| Cyclohept[e]indene-3,4-diol, 3,3a,4,5,5a,6,9,10,10a,10b-decahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3S,3aR,4S,5aR,10aR,10bS)- |
| DTXSID30934142 |
| 3a,5a,8-Trimethyl-1-(propan-2-yl)-3,3a,4,5,5a,6,9,10,10a,10b-decahydrocyclohepta[e]indene-3,4-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.6822 | 68.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6739 | 67.39% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7950 | 79.50% |
| P-glycoprotein inhibitior | - | 0.8776 | 87.76% |
| P-glycoprotein substrate | - | 0.7047 | 70.47% |
| CYP3A4 substrate | + | 0.6029 | 60.29% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8860 | 88.60% |
| CYP2C9 inhibition | - | 0.7571 | 75.71% |
| CYP2C19 inhibition | - | 0.7788 | 77.88% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.6163 | 61.63% |
| CYP2C8 inhibition | - | 0.7093 | 70.93% |
| CYP inhibitory promiscuity | - | 0.7356 | 73.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5573 | 55.73% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8937 | 89.37% |
| Skin irritation | + | 0.6386 | 63.86% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.7964 | 79.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7670 | 76.70% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4887 | 48.87% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7256 | 72.56% |
| Acute Oral Toxicity (c) | I | 0.5442 | 54.42% |
| Estrogen receptor binding | + | 0.5969 | 59.69% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7215 | 72.15% |
| Glucocorticoid receptor binding | + | 0.5530 | 55.30% |
| Aromatase binding | + | 0.5187 | 51.87% |
| PPAR gamma | - | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.8374 | 83.74% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9528 | 95.28% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.12% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.70% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.31% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.93% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.81% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.56% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 461037 |
| LOTUS | LTS0244023 |
| wikiData | Q82909998 |